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ZINC00855109 (2R)-3-acenaphthen-3-ylsulfonyl-2-(4-nitrophenyl)-1,3-thi

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摘 要:ZINC00855109 (2R)-3-acenaphthen-3-ylsulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine,Canonical SMILES: C1CC2=C(C=CC3=C2C1=CC=C3)S(=O)(=O)N4CCSC4C5=CC=C(C=C5)[N+](=O)[O-],Isomeric SMILES: C1CC2=C(C=CC3=C2C1=CC=C3)S(=O)(=O)N4CCS[C@@H]4C5=CC=C(C=C5)[N+](=O)[
[Synonyms]
ZINC00855109
[Structure]
ZINC00855109 (2R)-3-acenaphthen-3-ylsulfonyl-2-(4-nitrophenyl)-1,3-thi

[ Properties Computed from Structure]
Molecular Weight426.50862 [g/mol]
Molecular FormulaC21H18N2O4S2
XLogP4.6
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count3
Exact Mass426.070798
MonoIsotopic Mass426.070798
Topological Polar Surface Area80.5
Heavy Atom Count29
Formal Charge0
Complexity726
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-3-acenaphthen-3-ylsulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
Canonical SMILES: C1CC2=C(C=CC3=C2C1=CC=C3)S(=O)(=O)N4CCSC4C5=CC=C(C=C5)[N+](=O)[O-]
Isomeric SMILES: C1CC2=C(C=CC3=C2C1=CC=C3)S(=O)(=O)N4CCS[C@@H]4C5=CC=C(C=C5)[N+](=O)[O-]
InChI: InChI=1/C21H18N2O4S2/c24-23(25)17-8-4-16(5-9-17)21-22(12-13-28-21)29(26,
27)19-11-7-15-3-1-2-14-6-10-18(19)20(14)15/h1-5,7-9,11,21H,6,10,
12-13H2/t21-/m1/s1

 
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